7SQ5

Designed trefoil knot protein, variant 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9774
Spacegroup name	I 2 2 2
Unit cell lengths	47.233, 88.180, 95.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.629 - 2.205
R-factor	0.219
Rwork	0.214
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design
Data scaling software	HKL-2000 (720)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.123	0.069	0.705
Rmeas	0.129	0.072	0.746
Rpim	0.036	0.021	0.239
Total number of observations	129373
Number of reflections	10377	580	517
<I/σ(I)>	5.4
Completeness [%]	100.0	100	99.6
Redundancy	12.5	11.9	9.4
CC(1/2)		0.997	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Potassium sodium tartrate + 0.1 M Sodium citrate pH 5.6 + 1.8 M Ammonium sulfate